REMARK Name = BDB004612 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.167 -1.500 2.395 0.00 0.00 +0.138 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.048 -1.504 1.496 0.00 0.00 -0.029 A ATOM 3 C LIG 1 -1.027 -0.501 1.611 0.00 0.00 +0.028 A ATOM 4 C LIG 1 -2.153 -0.483 0.775 0.00 0.00 +0.034 A ATOM 5 C LIG 1 -2.284 -1.475 -0.196 0.00 0.00 +0.023 A ATOM 6 C LIG 1 -1.311 -2.470 -0.329 0.00 0.00 +0.002 A ATOM 7 C LIG 1 -0.200 -2.485 0.510 0.00 0.00 +0.005 A BRANCH 4 8 ATOM 8 N LIG 1 -3.086 0.558 0.975 0.00 0.00 -0.285 N ATOM 9 H LIG 1 -2.855 1.217 1.706 0.00 0.00 +0.155 HD ATOM 10 C LIG 1 -4.291 0.751 0.311 0.00 0.00 +0.222 C ATOM 11 O LIG 1 -4.766 0.015 -0.547 0.00 0.00 -0.275 OA BRANCH 10 12 ATOM 12 C LIG 1 -5.024 1.996 0.803 0.00 0.00 +0.131 C BRANCH 12 13 ATOM 13 C LIG 1 -5.805 2.708 -0.277 0.00 0.00 -0.039 A ATOM 14 C LIG 1 -7.147 2.378 -0.516 0.00 0.00 +0.005 A ATOM 15 C LIG 1 -7.867 3.027 -1.522 0.00 0.00 +0.020 A ATOM 16 C LIG 1 -7.247 4.002 -2.298 0.00 0.00 +0.041 A ATOM 17 CL LIG 1 -8.133 4.800 -3.539 0.00 0.00 -0.084 Cl ATOM 18 C LIG 1 -5.911 4.332 -2.080 0.00 0.00 +0.020 A ATOM 19 C LIG 1 -5.190 3.685 -1.073 0.00 0.00 +0.005 A ENDBRANCH 12 13 ENDBRANCH 10 12 ENDBRANCH 4 8 ENDBRANCH 1 2 BRANCH 1 20 ATOM 20 N LIG 1 2.267 -0.777 1.764 0.00 0.00 -0.324 N ATOM 21 H LIG 1 1.915 -0.099 1.094 0.00 0.00 +0.148 HD BRANCH 20 25 ATOM 22 C LIG 1 6.407 -1.055 -0.742 0.00 0.00 +0.063 A ATOM 23 C LIG 1 5.328 -1.696 -0.097 0.00 0.00 +0.088 A ATOM 24 C LIG 1 4.354 -0.880 0.512 0.00 0.00 +0.041 A ATOM 25 C LIG 1 3.276 -1.541 1.141 0.00 0.00 +0.130 A ATOM 26 N LIG 1 3.199 -2.878 1.198 0.00 0.00 -0.220 NA ATOM 27 C LIG 1 4.172 -3.563 0.602 0.00 0.00 +0.223 A ATOM 28 C LIG 1 4.490 0.531 0.482 0.00 0.00 +0.013 A ATOM 29 C LIG 1 5.562 1.142 -0.154 0.00 0.00 +0.002 A ATOM 30 N LIG 1 5.219 -3.042 -0.046 0.00 0.00 -0.235 NA ATOM 31 C LIG 1 6.516 0.349 -0.769 0.00 0.00 +0.015 A BRANCH 22 35 ATOM 32 N LIG 1 7.431 -3.156 -1.509 0.00 0.00 -0.325 N ATOM 33 H LIG 1 6.681 -3.659 -1.044 0.00 0.00 +0.145 HD ATOM 34 H LIG 1 8.198 -3.667 -1.922 0.00 0.00 +0.145 HD ATOM 35 C LIG 1 7.510 -1.798 -1.432 0.00 0.00 +0.244 C ATOM 36 O LIG 1 8.470 -1.212 -1.923 0.00 0.00 -0.270 OA ENDBRANCH 22 35 ENDBRANCH 20 25 ENDBRANCH 1 20 TORSDOF 7